Prediction of metastable zone widths of ammonium sulphate: modification of the nucleation potential model in an electrolyte system

Xue, Yiguo; Yan, Yizhen; Si, Zehao; Zhang, Qi; Yang, Huaiyu; Zhang, Xiangyang; Zhou, Xinggui

doi:10.1039/d2ce01018f

Cited by 6 publications

(4 citation statements)

References 47 publications

(91 reference statements)

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“…The extrapolated MSZW of Pyrazinamide in acetone from induction time data via concept of nucleation potential was reliable for lower saturation temperatures . Even in an electrolyte system, the estimated MSZWs also showed improved accuracies and a tendency to be positively correlated with both the supersaturation temperature and cooling rate . Furthermore, well-defined induction times could be detected across most of the MSZW, indicating that primary nucleation might be significant at supersaturations much lower than those identified in conventional MSZW measurements …”

Section: Introductionmentioning

confidence: 89%

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Tang

et al. 2023

Ind. Eng. Chem. Res.

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The polythermal method (PTM) was employed to measure metastable zone width (MSZW) of erythritol (ERT) in solvents containing different hydrogen bond acceptor (HBA) capacities. The nucleation behavior of ERT was explained by modified Sangwal’s theory. In order to further uncover the effect of interaction mechanism between solvent and solute molecules on the nucleation rate of ERT, the molecular electrostatic potential surface (MEPS), Hirshfeld surface (HS) analysis, and radial distribution function (RDF) were calculated and analyzed. It was found that the strength of solvent–solute interaction was mainly related to the HBA ability of the solvent: the greater the HBA ability was, the stronger the hydrogen bond between the solvent and solute molecules would be, resulting in more difficulty for the solute to separate from the solvent, which then widens the MSZW and leads to a lower nucleation rate, a smaller critical nucleation size, and a longer induction time. Additionally, the induction time under different supersaturation ratios was measured to analyze the nucleation mechanism of ERT. At a high supersaturation ratio, the nucleation mechanism was homogeneous, while at a low supersaturation ratio, the nucleation mechanism was heterogeneous. The calculated interface energy based on the classical nucleation theory was compared with the interface energy calculated by modified Sangwal’s theory. The two calculated values were in good agreement, which further lay the foundation for the application of modified Sangwal’s theory.

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Section: Introductionmentioning

confidence: 89%

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Tang

et al. 2023

Ind. Eng. Chem. Res.

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“…However, there is a lack of efficient theories regarding the correlation between MSZW and induction time. Yang et al − established the nucleation potential model ( N -model) to predict the nucleation time and MSZW under various conditions (such as solution supersaturation and cooling rate), which effectively reduces the cost of experimentation as well as the cost of time. However, the N -model only exhibits a high predictive capacity for systems with narrow MSZWs, while its prediction accuracy decreases for systems with wider MSZWs.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Metastable Zone Widths: Optimizing the Nucleation Potential Model with Solid–Liquid Interfacial Energy

Gao,

Yan,

Gong

et al. 2024

Ind. Eng. Chem. Res.

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The solid−liquid interfacial energy was optimized based on the nucleation potential model, aligning it more closely with the actual crystallization process. The solubility, induction time, and metastable zone width (MSZW) were determined using the favipiravir-acetonitrile system. The excellence of the nucleation potential model (N-model) and the optimization model (N (T)model and n (T) -model) was evaluated by comparing the modelpredicted MSZWs with the experimental MSZWs. The results indicated that the optimized model accuracy was enhanced by 4−7% compared to the nucleation potential model (N-model). Additionally, three systems were compared, including dicyandiamide in water (narrow MSZW), butyl paraben in ethanol (narrow MSZW), and Lascorbic acid in water (wide MSZW). The optimized model accuracy was enhanced by 23−29, 23−29, and 51−52%, respectively. The results show that the N (T) -model and the n (T) -model have some prediction accuracy improvement for the narrow MSZW system. In addition, for the wide MSZW system, the model has significant accuracy improvement.

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“…14 In the ammonia desulphurization technology, the crystallization of ammonium sulfate has some problems, such as low crystallization rate and poor crystal nucleus formation, which lead to difficult separation and unstable operation of the unit. 15,16 Since the 1970s, many scholars have studied the crystallization kinetics of ammonium sulfate. Larson and Mullin 17 measured nucleation and growth rates of ammonium sulfate in an aqueous solution by several different techniques.…”

Section: Introductionmentioning

confidence: 99%

“…Ammonium sulfate, a by‐product of flue gas desulfurization by the ammonia solution, can be used as fertilizer 14 . In the ammonia desulphurization technology, the crystallization of ammonium sulfate has some problems, such as low crystallization rate and poor crystal nucleus formation, which lead to difficult separation and unstable operation of the unit 15,16 . Since the 1970s, many scholars have studied the crystallization kinetics of ammonium sulfate.…”

Section: Introductionmentioning

confidence: 99%

Process optimization and crystallization kinetics of ammonium sulfate from wet ammonia‐based desulfurization

Peng,

Yang,

Lian

2023

Env Prog and Sustain Energy

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There are some problems in the production of ammonium sulfate, a byproduct of the ammonia desulfurization process, such as small crystal size and uneven distribution. The evaporative crystallization kinetics of ammonium sulfate and the factors affecting the crystallization of ammonium sulfate for improving the quality of ammonium sulfate were studied. The results showed that the largest mean diameter of ammonium sulfate was obtained at a stirring speed of 400 r/min, evaporation temperature of 60 °C, and pH of 5.0. The particle size of the ammonium sulfate increased when the crystal seed was introduced. The metastable region of ammonium sulfate was determined by laser method. The crystallization process of ammonium sulfate was studied using population balance equations and intermittent dynamic method, and the empirical equation of nucleation rate and growth rate of ammonium sulfate crystallization was obtained. This experiment can provide a solution for the problems existing in the production of ammonium sulfate in the process of ammonia desulfurization.

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Prediction of metastable zone widths of ammonium sulphate: modification of the nucleation potential model in an electrolyte system

Abstract: To investigate the nucleation behavior of ammonium sulphate, commonly used as a fertilizer, during cooling crystallization, the polythermal methods have been used to determine the metastable zone widths (MSZWs) of...

Cited by 6 publications

References 47 publications

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Prediction of Metastable Zone Widths: Optimizing the Nucleation Potential Model with Solid–Liquid Interfacial Energy

Process optimization and crystallization kinetics of ammonium sulfate from wet ammonia‐based desulfurization

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